2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile

C18H14FN3O2S — CID 90779309

IUPAC2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)C(=O)C(=O)N1C
InChIInChI=1S/C18H14FN3O2S/c1-18(7-15(21)22(2)17(24)16(18)23)14-6-12(9-25-14)10-3-4-13(19)11(5-10)8-20/h3-6,9,21H,7H2,1-2H3/b21-15-/t18-/m1/s1
InChIKeyJFITVSGXEVMNKM-AFDUHFSSSA-N
MW355.39 g/mol
LogP3.09
Rot. Bonds2

About 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile

2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 90779309) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID90779309
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile
SMILES[H]/N=C1/C[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)C(=O)C(=O)N1C
InChIInChI=1S/C18H14FN3O2S/c1-18(7-15(21)22(2)17(24)16(18)23)14-6-12(9-25-14)10-3-4-13(19)11(5-10)8-20/h3-6,9,21H,7H2,1-2H3/b21-15-/t18-/m1/s1
InChIKeyJFITVSGXEVMNKM-AFDUHFSSSA-N
XLogP3.09
TPSA85.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile (CID 90779309) is 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile is [H]/N=C1/C[C@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)C(=O)C(=O)N1C.
What is the InChIKey of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is JFITVSGXEVMNKM-AFDUHFSSSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-18(7-15(21)22(2)17(24)16(18)23)14-6-12(9-25-14)10-3-4-13(19)11(5-10)8-20/h3-6,9,21H,7H2,1-2H3/b21-15-/t18-/m1/s1.
What are the key properties of 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile?
2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 355.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[(4S)-6-imino-1,4-dimethyl-2,3-dioxopiperidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 90779309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).